GENERAL INFO

Title: 000257675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.709672307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3484 -0.7321 -0.0033 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4023 -100.4617 -125.3133 -0.3747 -0.0723 0.0620

JOB |

Energies

Energy Value Units
SCF Done: -770.709682964 Eh
Zero-point correction 0.292298 Eh
Thermal correction to Energy 0.307949 Eh
Thermal correction to Enthalpy 0.308893 Eh
Thermal correction to Gibbs Free Energy 0.250003 Eh
Sum of electronic and zero-point Energies -770.417385 Eh
Sum of electronic and thermal Energies -770.401734 Eh
Sum of electronic and thermal Enthalpies -770.400790 Eh
Sum of electronic and thermal Free Energies -770.459680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3530 0.7299 0.0006 0.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4173 -100.5422 -125.3139 0.3288 0.0013 0.0002

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